Crystallography Open Database

Information card for entry 4106977

Preview

Coordinates	4106977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H64 Cl2 Ni2 P4
Calculated formula	C88 H64 Cl2 Ni2 P4
SMILES	c1(ccccc1)[P]1(c2ccc3ccccc3c2c2c3ccccc3ccc2[P](c2ccccc2)([Ni]21[Cl][Ni]1([P](c3ccccc3)(c3ccccc3)c3ccc4ccccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)[Cl]2)c1ccccc1)c1ccccc1
Title of publication	Nickel-Catalyzed Asymmetric α-Arylation and Heteroarylation of Ketones with Chloroarenes: Effect of Halide on Selectivity, Oxidation State, and Room-Temperature Reactions
Authors of publication	Shaozhong Ge; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16330 - 16333
a	13.9103 ± 0.0005 Å
b	13.9103 ± 0.0005 Å
c	35.535 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6875.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178815 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69.	4106977.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106977.cif
54507	2012-04-27	cif/ Adding structures of 4106977 via cif-deposit CGI script.	4106977.cif